PC-Compounds ::= { { id { id cid 70611297 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 5, 44, 15, 60, 4, 5, 25, 26, 6, 27, 28, 29, 30, 31, 32, 33, 9, 10, 13, 9, 11, 14, 34, 12, 35, 12, 36, 37, 38, 39, 40, 41, 42, 43, 17, 18, 45, 19, 20, 21, 46, 47, 48, 49, 50, 51, 22, 52, 23, 53, 54, 55, 56, 24, 57, 24, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 9673, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 8807, 10, -3 }, { 62089, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 79409, 10, -4 }, { 1836, 10, -3 }, { 70749, 10, -4 }, { 79409, 10, -4 }, { 9699, 10, -4 }, { 2702, 10, -3 }, { 1836, 10, -3 }, { 9699, 10, -4 }, { 2702, 10, -3 }, { 1836, 10, -3 }, { 75424, 10, -4 }, { 83395, 10, -4 }, { 74734, 10, -4 }, { 66764, 10, -4 }, { 92055, 10, -4 }, { 84084, 10, -4 }, { 58989, 10, -4 }, { 5672, 10, -3 }, { 65189, 10, -4 }, { 866, 10, -3 }, { 2269, 10, -3 }, { 3672, 10, -3 }, { 3672, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 2889, 10, -3 }, { 2269, 10, -3 }, { 1649, 10, -3 }, { 102099, 10, -4 }, { 79409, 10, -4 }, { 73849, 10, -4 }, { 6538, 10, -3 }, { 67649, 10, -4 }, { 73209, 10, -4 }, { 79409, 10, -4 }, { 85609, 10, -4 }, { 433, 10, -3 }, { 32389, 10, -4 }, { 2456, 10, -3 }, { 1836, 10, -3 }, { 1216, 10, -3 }, { 433, 10, -3 }, { 32389, 10, -4 }, { 1836, 10, -3 }, { 93439, 10, -4 } }, y { { 73495, 10, -4 }, { 42756, 10, -4 }, { 73495, 10, -4 }, { 78495, 10, -4 }, { 78495, 10, -4 }, { 73495, 10, -4 }, { 112, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 362, 10, -2 }, { 37756, 10, -4 }, { 886, 10, -2 }, { 42756, 10, -4 }, { 27756, 10, -4 }, { 836, 10, -2 }, { 836, 10, -2 }, { 986, 10, -2 }, { 736, 10, -2 }, { 736, 10, -2 }, { 686, 10, -2 }, { 68745, 10, -4 }, { 68745, 10, -4 }, { 83244, 10, -4 }, { 83244, 10, -4 }, { 83244, 10, -4 }, { 83244, 10, -4 }, { 78864, 10, -4 }, { 70395, 10, -4 }, { 68125, 10, -4 }, { 243, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 81, 10, -2 }, { 11569, 10, -4 }, { 31, 10, -2 }, { 831, 10, -4 }, { 362, 10, -2 }, { 424, 10, -2 }, { 362, 10, -2 }, { 76595, 10, -4 }, { 43956, 10, -4 }, { 48125, 10, -4 }, { 45856, 10, -4 }, { 37386, 10, -4 }, { 27756, 10, -4 }, { 21556, 10, -4 }, { 27756, 10, -4 }, { 867, 10, -2 }, { 867, 10, -2 }, { 986, 10, -2 }, { 1048, 10, -2 }, { 986, 10, -2 }, { 705, 10, -2 }, { 705, 10, -2 }, { 624, 10, -2 }, { 39656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 16, 16, 19, 20, 22, 23 }, aid2 { 9, 10, 9, 11, 12, 12, 19, 20, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 124, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07830000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A098023200800002008002204200000200002000 000888000000880830228011108060002480000888070080400E00000200000000000000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;m-xylene;propan-2-ol;toluene" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butanol;2-propanol;toluene;1,3-xylene" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;propan-2-ol;toluene;1,3-xylene" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;propan-2-ol;toluene;1,3-xylene" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;1,3-dimethylbenzene;methylbenzene;propan-2-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "butan-1-ol;m-xylene;propan-2-ol;toluene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H10.C7H8.C4H10O.C3H8O/c1-7-4-3-5-8(2)6-7;1-7-5- 3-2-4-6-7;1-2-3-4-5;1-3(2)4/h3-6H,1-2H3;2-6H,1H3;5H,2-4H2,1H3;3-4H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RFGVJXNTMOOMEH-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.271530387" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H36O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCO.CC1=CC=CC=C1.CC1=CC(=CC=C1)C.CC(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCO.CC1=CC=CC=C1.CC1=CC(=CC=C1)C.CC(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 405, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "332.271530387" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 4, tautomers -1 } } }